MMsINC Database Search


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MMsINC code: MMs02248409

Type: Tautomer
Formula: C₁₈H₂₁N

SMILES:

NC(Cc1ccccc1)c1c2CCCCc2ccc1

InChI:

InChI=1/C18H21N/c19-18(13-14-7-2-1-3-8-14)17-12-6-10-15-9-4-5-11-16(15)17/h1-3,6-8,10,12,18H,4-5,9,11,13,19H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2659 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -4.75541	SlogP: 3.90331	Reactive groups: 0

Topological Properties
Globularity: 0.0460499	Sterimol/B1: 2.97752	Sterimol/B2: 3.0646	Sterimol/B3: 3.79094
Sterimol/B4: 6.29028	Sterimol/L: 14.2971

Surface and Volume Properties
Accessible surface: 491.93	Positive charged surface: 306.782	Negative charged surface: 185.148	Volume: 272.875
Hydrophobic surface: 454.05	Hydrophilic surface: 37.88

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

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:

MMs02248408
NCID-ZINC01594040