MMsINC Database Search


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MMsINC code: MMs02344865

Type: Tautomer
Formula: C₁₇H₂₀N₂

SMILES:

N1C(CC(N)CC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H20N2/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-10,15-17,19H,11-12,18H2/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1593 kcal/mol

Physical Properties
Molecular Weight: 252.361 g/mol	logS: -3.13702	SlogP: 3.3707	Reactive groups: 0

Topological Properties
Globularity: 0.168595	Sterimol/B1: 2.75503	Sterimol/B2: 3.33176	Sterimol/B3: 4.3486
Sterimol/B4: 7.67629	Sterimol/L: 13.6769

Surface and Volume Properties
Accessible surface: 486.314	Positive charged surface: 309.808	Negative charged surface: 176.506	Volume: 267.625
Hydrophobic surface: 415.328	Hydrophilic surface: 70.986

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02344864
NCID-ZINC01719795