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MMsINC code: MMs03039290

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

OC(CN1CC[NH2+]CC1)c1ccc(cc1)CCc1ccccc1

InChI:

InChI=1/C20H26N2O/c23-20(16-22-14-12-21-13-15-22)19-10-8-18(9-11-19)7-6-17-4-2-1-3-5-17/h1-5,8-11,20-21,23H,6-7,12-16H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7702 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -3.43648	SlogP: 1.47964	Reactive groups: 0

Topological Properties
Globularity: 0.0484715	Sterimol/B1: 2.83377	Sterimol/B2: 3.50188	Sterimol/B3: 3.99591
Sterimol/B4: 4.78375	Sterimol/L: 20.3149

Surface and Volume Properties
Accessible surface: 625.154	Positive charged surface: 452.216	Negative charged surface: 172.938	Volume: 338.5
Hydrophobic surface: 535.637	Hydrophilic surface: 89.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03039289
PUBCHEM-ZINC03677218