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MMsINC code: MMs01713110

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(Nc1ccc(cc1)C)CNC1CCN(C1)Cc1ccccc1

InChI:

InChI=1/C20H25N3O/c1-16-7-9-18(10-8-16)22-20(24)13-21-19-11-12-23(15-19)14-17-5-3-2-4-6-17/h2-10,19,21H,11-15H2,1H3,(H,22,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9697 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -3.84423	SlogP: 3.06402	Reactive groups: 0

Topological Properties
Globularity: 0.0279027	Sterimol/B1: 2.78482	Sterimol/B2: 3.0332	Sterimol/B3: 4.15901
Sterimol/B4: 4.66885	Sterimol/L: 21.7183

Surface and Volume Properties
Accessible surface: 632.764	Positive charged surface: 431.19	Negative charged surface: 201.574	Volume: 339.125
Hydrophobic surface: 563.619	Hydrophilic surface: 69.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01713111
ENAMINE-ZINC06935276