MMsINC Database Search


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MMsINC code: MMs01030604

Type: Neutral
Formula: C₂₃H₂₃N₅O₂

SMILES:

O=C1N(N=Cc2c1c(n(Cc1ccccc1)c2C)C)CC(=O)NCc1ncccc1

InChI:

InChI=1/C23H23N5O2/c1-16-20-13-26-28(15-21(29)25-12-19-10-6-7-11-24-19)23(30)22(20)17(2)27(16)14-18-8-4-3-5-9-18/h3-11,13H,12,14-15H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.81 kcal/mol

Physical Properties
Molecular Weight: 401.47 g/mol	logS: -3.35382	SlogP: 3.18714	Reactive groups: 0

Topological Properties
Globularity: 0.0717593	Sterimol/B1: 2.48521	Sterimol/B2: 3.76601	Sterimol/B3: 5.69704
Sterimol/B4: 8.21125	Sterimol/L: 19.8473

Surface and Volume Properties
Accessible surface: 692.642	Positive charged surface: 441.342	Negative charged surface: 251.3	Volume: 390.125
Hydrophobic surface: 546.167	Hydrophilic surface: 146.475

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.