MMsINC Database Search


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MMsINC code: MMs01174203

Type: Neutral
Formula: C₂₃H₃₂N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CC(C)C)CN(CC=C)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C23H32N4O2/c1-6-12-26(23(29)24-20-10-7-9-19(4)14-20)17-22(28)27(15-18(2)3)16-21-11-8-13-25(21)5/h6-11,13-14,18H,1,12,15-17H2,2-5H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8605 kcal/mol

Physical Properties
Molecular Weight: 396.535 g/mol	logS: -3.34773	SlogP: 4.66382	Reactive groups: 0

Topological Properties
Globularity: 0.171344	Sterimol/B1: 3.59884	Sterimol/B2: 3.96412	Sterimol/B3: 6.74037
Sterimol/B4: 7.50626	Sterimol/L: 17.615

Surface and Volume Properties
Accessible surface: 716.371	Positive charged surface: 462.79	Negative charged surface: 253.581	Volume: 413.875
Hydrophobic surface: 562.973	Hydrophilic surface: 153.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.