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MMsINC code: MMs01788786

Type: Ionized
Formula: C₂₁H₂₉N₂O+

SMILES:

O=C(NC(Cc1ccccc1)C)CC[NH2+]C(Cc1ccccc1)C

InChI:

InChI=1/C21H28N2O/c1-17(15-19-9-5-3-6-10-19)22-14-13-21(24)23-18(2)16-20-11-7-4-8-12-20/h3-12,17-18,22H,13-16H2,1-2H3,(H,23,24)/p+1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5602 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -3.70074	SlogP: 2.31844	Reactive groups: 0

Topological Properties
Globularity: 0.116072	Sterimol/B1: 2.08196	Sterimol/B2: 2.65553	Sterimol/B3: 5.95966
Sterimol/B4: 8.3467	Sterimol/L: 15.349

Surface and Volume Properties
Accessible surface: 658.681	Positive charged surface: 435.344	Negative charged surface: 223.337	Volume: 361.75
Hydrophobic surface: 575.276	Hydrophilic surface: 83.405

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01788785
IBS-ZINC02116123