MMsINC Database Search


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MMsINC code: MMs01005976

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(Nc1cc(ccc1)C)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C

InChI:

InChI=1/C21H21N5O/c1-13-6-4-7-16(12-13)24-19(27)10-9-17-14(2)23-21-18-8-5-11-22-20(18)25-26(21)15(17)3/h4-8,11-12H,9-10H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.381 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -5.28614	SlogP: 4.49562	Reactive groups: 0

Topological Properties
Globularity: 0.0383586	Sterimol/B1: 2.46555	Sterimol/B2: 3.29747	Sterimol/B3: 4.70516
Sterimol/B4: 5.74163	Sterimol/L: 20.6913

Surface and Volume Properties
Accessible surface: 638.085	Positive charged surface: 381.763	Negative charged surface: 250.568	Volume: 352.25
Hydrophobic surface: 534.23	Hydrophilic surface: 103.855

Pharmacophoric Properties
Hydrogen bond donors: 1	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.