MMsINC Database Search


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MMsINC code: MMs00402061

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1c2CC(CCc2c2c(n(c3c2cccc3)CCC#N)c1C)(C)C

InChI:

InChI=1/C21H23N3/c1-14-20-19(15-9-10-21(2,3)13-17(15)23-14)16-7-4-5-8-18(16)24(20)12-6-11-22/h4-5,7-8H,6,9-10,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4285 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -4.84926	SlogP: 5.19284	Reactive groups: 0

Topological Properties
Globularity: 0.0631022	Sterimol/B1: 2.35102	Sterimol/B2: 3.13815	Sterimol/B3: 3.78696
Sterimol/B4: 9.59355	Sterimol/L: 15.7741

Surface and Volume Properties
Accessible surface: 561.522	Positive charged surface: 349.429	Negative charged surface: 200.986	Volume: 328.75
Hydrophobic surface: 440.669	Hydrophilic surface: 120.853

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.