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MMsINC code: MMs02670453

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(NCc1ccc(cc1)C)N1CCN(CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6579 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -3.55479	SlogP: 3.55522	Reactive groups: 0

Topological Properties
Globularity: 0.0603616	Sterimol/B1: 3.02016	Sterimol/B2: 3.58811	Sterimol/B3: 3.63977
Sterimol/B4: 7.9491	Sterimol/L: 17.5639

Surface and Volume Properties
Accessible surface: 634.408	Positive charged surface: 432.028	Negative charged surface: 202.38	Volume: 335.625
Hydrophobic surface: 581.552	Hydrophilic surface: 52.856

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02670454
PUBCHEM-ZINC00386875