MMsINC Database Search


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MMsINC code: MMs01155017

Type: Neutral
Formula: C₂₀H₃₅N₃O₂

SMILES:

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

InChI:

InChI=1/C20H35N3O2/c1-15(2)11-22(13-18-9-8-10-21(18)7)19(24)14-23(12-16(3)4)20(25)17(5)6/h8-10,15-17H,11-14H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7908 kcal/mol

Physical Properties
Molecular Weight: 349.519 g/mol	logS: -1.85415	SlogP: 3.7759	Reactive groups: 0

Topological Properties
Globularity: 0.257088	Sterimol/B1: 2.1074	Sterimol/B2: 2.91021	Sterimol/B3: 7.09424
Sterimol/B4: 8.52887	Sterimol/L: 13.4234

Surface and Volume Properties
Accessible surface: 637.58	Positive charged surface: 439.034	Negative charged surface: 198.545	Volume: 381.125
Hydrophobic surface: 470.756	Hydrophilic surface: 166.824

Pharmacophoric Properties
Hydrogen bond donors: 0	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.