MMsINC Database Search


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MMsINC code: MMs02633149

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1c(nc2c(cccc2)c1N1CCC(CC1)C)-c1cc(ccc1)C

InChI:

InChI=1/C21H23N3/c1-15-10-12-24(13-11-15)21-18-8-3-4-9-19(18)22-20(23-21)17-7-5-6-16(2)14-17/h3-9,14-15H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2237 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -6.80204	SlogP: 4.84152	Reactive groups: 0

Topological Properties
Globularity: 0.0511377	Sterimol/B1: 3.62319	Sterimol/B2: 3.62488	Sterimol/B3: 4.75727
Sterimol/B4: 8.11248	Sterimol/L: 16.2197

Surface and Volume Properties
Accessible surface: 598.115	Positive charged surface: 390.671	Negative charged surface: 197.259	Volume: 333
Hydrophobic surface: 543.026	Hydrophilic surface: 55.089

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.