MMsINC Database Search


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MMsINC code: MMs02641441

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O=C(NC1CCCCC1C)c1cc2ncn(c2cc1)C1CCCC1

InChI:

InChI=1/C20H27N3O/c1-14-6-2-5-9-17(14)22-20(24)15-10-11-19-18(12-15)21-13-23(19)16-7-3-4-8-16/h10-14,16-17H,2-9H2,1H3,(H,22,24)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.323 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -4.47355	SlogP: 4.5554	Reactive groups: 0

Topological Properties
Globularity: 0.0461918	Sterimol/B1: 2.43172	Sterimol/B2: 2.48809	Sterimol/B3: 4.97684
Sterimol/B4: 5.93855	Sterimol/L: 18.6502

Surface and Volume Properties
Accessible surface: 601.035	Positive charged surface: 424.128	Negative charged surface: 176.907	Volume: 334.875
Hydrophobic surface: 520.951	Hydrophilic surface: 80.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.