MMsINC Database Search


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MMsINC code: MMs01182380

Type: Neutral
Formula: C₁₅H₂₁N₃

SMILES:

n1ccn(Cc2ccccc2)c1CNCC(C)C

InChI:

InChI=1/C15H21N3/c1-13(2)10-16-11-15-17-8-9-18(15)12-14-6-4-3-5-7-14/h3-9,13,16H,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7695 kcal/mol

Physical Properties
Molecular Weight: 243.354 g/mol	logS: -1.95408	SlogP: 3.2098	Reactive groups: 0

Topological Properties
Globularity: 0.0749258	Sterimol/B1: 3.54356	Sterimol/B2: 3.63364	Sterimol/B3: 5.22049
Sterimol/B4: 5.6506	Sterimol/L: 14.45

Surface and Volume Properties
Accessible surface: 508.446	Positive charged surface: 355.263	Negative charged surface: 153.182	Volume: 269.625
Hydrophobic surface: 416.347	Hydrophilic surface: 92.099

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

MMs01182382
COMGENEX-ZINC06687850