MMsINC Database Search


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MMsINC code: MMs00246533

Type: Neutral
Formula: C₂₀H₂₁N₃

SMILES:

n1c(nc2c(cccc2C)c1N1CCCCC1)-c1ccccc1

InChI:

InChI=1/C20H21N3/c1-15-9-8-12-17-18(15)21-19(16-10-4-2-5-11-16)22-20(17)23-13-6-3-7-14-23/h2,4-5,8-12H,3,6-7,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0291 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -5.97337	SlogP: 4.59552	Reactive groups: 0

Topological Properties
Globularity: 0.0742284	Sterimol/B1: 3.26011	Sterimol/B2: 3.61661	Sterimol/B3: 3.63141
Sterimol/B4: 9.8733	Sterimol/L: 14.2403

Surface and Volume Properties
Accessible surface: 568.809	Positive charged surface: 365.323	Negative charged surface: 193.703	Volume: 316.125
Hydrophobic surface: 537.427	Hydrophilic surface: 31.382

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.