MMsINC Database Search


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MMsINC code: MMs01183218

Type: Neutral
Formula: C₁₅H₂₁N₃

SMILES:

n1ccn(Cc2ccc(cc2)C)c1CNC(C)C

InChI:

InChI=1/C15H21N3/c1-12(2)17-10-15-16-8-9-18(15)11-14-6-4-13(3)5-7-14/h4-9,12,17H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0689 kcal/mol

Physical Properties
Molecular Weight: 243.354 g/mol	logS: -2.35167	SlogP: 3.27062	Reactive groups: 0

Topological Properties
Globularity: 0.0890299	Sterimol/B1: 2.49644	Sterimol/B2: 2.73076	Sterimol/B3: 4.34516
Sterimol/B4: 8.084	Sterimol/L: 14.2906

Surface and Volume Properties
Accessible surface: 510.37	Positive charged surface: 348.775	Negative charged surface: 161.595	Volume: 268.25
Hydrophobic surface: 410.949	Hydrophilic surface: 99.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01183220
COMGENEX-ZINC06688291