MMsINC Database Search


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MMsINC code: MMs03181067

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O=C(N(CCc1ccccc1)CCC(=O)N(CC)CC)c1ncc(nc1)C

InChI:

InChI=1/C21H28N4O2/c1-4-24(5-2)20(26)12-14-25(13-11-18-9-7-6-8-10-18)21(27)19-16-22-17(3)15-23-19/h6-10,15-16H,4-5,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.92 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -1.80734	SlogP: 2.72839	Reactive groups: 0

Topological Properties
Globularity: 0.0791495	Sterimol/B1: 2.42449	Sterimol/B2: 2.57243	Sterimol/B3: 5.48149
Sterimol/B4: 9.81997	Sterimol/L: 16.8156

Surface and Volume Properties
Accessible surface: 667.167	Positive charged surface: 453.287	Negative charged surface: 213.88	Volume: 380
Hydrophobic surface: 555.753	Hydrophilic surface: 111.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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: no related molecules available.