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COMGENEX-ZINC06710553

MMsINC code: MMs01190974

Type: Neutral
Formula: C₂₁H₂₁N₄O₃-

SMILES:

O=C(NCc1nc2cc(ccc2n1Cc1ccncc1)C(=O)[O-])C1CCCC1

InChI:

InChI=1/C21H22N4O3/c26-20(15-3-1-2-4-15)23-12-19-24-17-11-16(21(27)28)5-6-18(17)25(19)13-14-7-9-22-10-8-14/h5-11,15H,1-4,12-13H2,(H,23,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6684 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.424 g/mol	logS: -3.75545	SlogP: 2.1823	Reactive groups: 0

Topological Properties
Globularity: 0.163325	Sterimol/B1: 3.70107	Sterimol/B2: 4.35205	Sterimol/B3: 4.60757
Sterimol/B4: 4.89709	Sterimol/L: 16.6052

Surface and Volume Properties
Accessible surface: 582.67	Positive charged surface: 367.237	Negative charged surface: 215.432	Volume: 359.375
Hydrophobic surface: 414.229	Hydrophilic surface: 168.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01190975
COMGENEX-ZINC06710553