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MMsINC code: MMs02801710

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O=C(Nc1cc2c(n(cc2)C)cc1)C(N(C(=O)C)CCCn1ccnc1)(C)C

InChI:

InChI=1/C21H27N5O2/c1-16(27)26(11-5-10-25-13-9-22-15-25)21(2,3)20(28)23-18-6-7-19-17(14-18)8-12-24(19)4/h6-9,12-15H,5,10-11H2,1-4H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.771 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -2.99358	SlogP: 3.6563	Reactive groups: 0

Topological Properties
Globularity: 0.166099	Sterimol/B1: 2.4263	Sterimol/B2: 2.78357	Sterimol/B3: 6.31219
Sterimol/B4: 10.1552	Sterimol/L: 14.9213

Surface and Volume Properties
Accessible surface: 651.806	Positive charged surface: 438.97	Negative charged surface: 207.165	Volume: 378.875
Hydrophobic surface: 521.678	Hydrophilic surface: 130.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.