MMsINC Database Search


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MMsINC code: MMs00568403

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1n(c2c(c1)cccc2)C

InChI:

InChI=1/C20H21N3O/c1-21-18-10-6-5-7-16(18)15-19(21)20(24)23-13-11-22(12-14-23)17-8-3-2-4-9-17/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.347 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.63244	SlogP: 3.4999	Reactive groups: 0

Topological Properties
Globularity: 0.0400702	Sterimol/B1: 2.3668	Sterimol/B2: 3.43181	Sterimol/B3: 3.68107
Sterimol/B4: 7.68581	Sterimol/L: 17.1452

Surface and Volume Properties
Accessible surface: 563.679	Positive charged surface: 363.755	Negative charged surface: 194.693	Volume: 321.375
Hydrophobic surface: 521.846	Hydrophilic surface: 41.833

Pharmacophoric Properties
Hydrogen bond donors: 0	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.