MMsINC Database Search


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MMsINC code: MMs01342465

Type: Neutral
Formula: C₁₇H₂₁N₃

SMILES:

n1n(c(N)c(C=2CCCCC=2)c1C)-c1ccc(cc1)C

InChI:

InChI=1/C17H21N3/c1-12-8-10-15(11-9-12)20-17(18)16(13(2)19-20)14-6-4-3-5-7-14/h6,8-11H,3-5,7,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.717 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -4.41723	SlogP: 4.02874	Reactive groups: 0

Topological Properties
Globularity: 0.061385	Sterimol/B1: 2.98017	Sterimol/B2: 3.61588	Sterimol/B3: 3.61678
Sterimol/B4: 6.05947	Sterimol/L: 16.223

Surface and Volume Properties
Accessible surface: 538.135	Positive charged surface: 351.071	Negative charged surface: 187.064	Volume: 285.75
Hydrophobic surface: 483.46	Hydrophilic surface: 54.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.