MMsINC Database Search


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MMsINC code: MMs01062076

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O=C(NC1CCC(CC1)C)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C20H27N3O/c1-4-16-17(5-2)23-19-12-14(8-11-18(19)22-16)20(24)21-15-9-6-13(3)7-10-15/h8,11-13,15H,4-7,9-10H2,1-3H3,(H,21,24)/t13-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0861 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -3.84689	SlogP: 4.06304	Reactive groups: 0

Topological Properties
Globularity: 0.0355809	Sterimol/B1: 2.45542	Sterimol/B2: 2.75119	Sterimol/B3: 4.90711
Sterimol/B4: 5.99365	Sterimol/L: 19.3813

Surface and Volume Properties
Accessible surface: 618.213	Positive charged surface: 430.837	Negative charged surface: 187.377	Volume: 338.375
Hydrophobic surface: 489.316	Hydrophilic surface: 128.897

Pharmacophoric Properties
Hydrogen bond donors: 1	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.