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MMsINC code: MMs01713112

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5145 kcal/mol

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

Topological Properties
Globularity: 0.033088	Sterimol/B1: 3.11342	Sterimol/B2: 3.4161	Sterimol/B3: 3.7823
Sterimol/B4: 5.64373	Sterimol/L: 20.5724

Surface and Volume Properties
Accessible surface: 637.948	Positive charged surface: 435.692	Negative charged surface: 202.256	Volume: 337.75
Hydrophobic surface: 572.034	Hydrophilic surface: 65.914

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

MMs01713113
ENAMINE-ZINC06935281