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MMsINC code: MMs02726153

Type: Ionized
Formula: C₂₅H₃₀N₃O+

SMILES:

O(C)c1ccccc1CNc1ccc(N2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C25H29N3O/c1-29-25-10-6-5-9-22(25)19-26-23-11-13-24(14-12-23)28-17-15-27(16-18-28)20-21-7-3-2-4-8-21/h2-14,26H,15-20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.328 kcal/mol

Physical Properties
Molecular Weight: 388.535 g/mol	logS: -4.71727	SlogP: 3.7452	Reactive groups: 0

Topological Properties
Globularity: 0.0566128	Sterimol/B1: 2.21068	Sterimol/B2: 2.4512	Sterimol/B3: 5.33594
Sterimol/B4: 7.14397	Sterimol/L: 21.8476

Surface and Volume Properties
Accessible surface: 731.487	Positive charged surface: 526.031	Negative charged surface: 205.457	Volume: 414
Hydrophobic surface: 679.861	Hydrophilic surface: 51.626

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

MMs02726152
PUBCHEM-ZINC00679333