MMsINC Database Search


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MMsINC code: MMs01156997

Type: Neutral
Formula: C₂₃H₃₀N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCC(CC2)C)-c2ccccc2)CC1)C(C)C

InChI:

InChI=1/C23H30N4O/c1-16(2)23(28)27-14-11-20-19(15-27)22(26-12-9-17(3)10-13-26)25-21(24-20)18-7-5-4-6-8-18/h4-8,16-17H,9-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2152 kcal/mol

Physical Properties
Molecular Weight: 378.52 g/mol	logS: -5.26927	SlogP: 4.18697	Reactive groups: 0

Topological Properties
Globularity: 0.105096	Sterimol/B1: 2.11692	Sterimol/B2: 3.80382	Sterimol/B3: 4.01666
Sterimol/B4: 11.2974	Sterimol/L: 16.4387

Surface and Volume Properties
Accessible surface: 666.309	Positive charged surface: 465.865	Negative charged surface: 195.195	Volume: 389
Hydrophobic surface: 558.791	Hydrophilic surface: 107.518

Pharmacophoric Properties
Hydrogen bond donors: 0	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.