MMsINC Database Search


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MMsINC code: MMs01150068

Type: Neutral
Formula: C₂₅H₃₈N₄O₂

SMILES:

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

InChI:

InChI=1/C25H38N4O2/c1-7-21-10-8-11-22(14-21)26-25(31)29(16-20(4)5)18-24(30)28(15-19(2)3)17-23-12-9-13-27(23)6/h8-14,19-20H,7,15-18H2,1-6H3,(H,26,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8774 kcal/mol

Physical Properties
Molecular Weight: 426.605 g/mol	logS: -4.09747	SlogP: 5.38777	Reactive groups: 0

Topological Properties
Globularity: 0.183764	Sterimol/B1: 2.81616	Sterimol/B2: 4.04019	Sterimol/B3: 5.58345
Sterimol/B4: 9.87816	Sterimol/L: 17.6959

Surface and Volume Properties
Accessible surface: 752.45	Positive charged surface: 518.889	Negative charged surface: 233.561	Volume: 454.125
Hydrophobic surface: 602.223	Hydrophilic surface: 150.227

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.