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MMsINC code: MMs01898774

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(C(N1CCN(CC1)c1ccccc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H23N3O/c1-16(21(25)19-15-22-20-10-6-5-9-18(19)20)23-11-13-24(14-12-23)17-7-3-2-4-8-17/h2-10,15-16,22H,11-14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.246 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.07538	SlogP: 3.5613	Reactive groups: 0

Topological Properties
Globularity: 0.0438798	Sterimol/B1: 2.2493	Sterimol/B2: 2.53842	Sterimol/B3: 4.04791
Sterimol/B4: 7.42049	Sterimol/L: 18.573

Surface and Volume Properties
Accessible surface: 597.519	Positive charged surface: 368.344	Negative charged surface: 223.455	Volume: 337.875
Hydrophobic surface: 506.69	Hydrophilic surface: 90.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01898775
IBS-ZINC04820238