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MMsINC code: MMs03095429

Type: Ionized
Formula: C₂₆H₂₆N₃O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H25N3O/c30-26(22-12-10-21(11-13-22)20-6-2-1-3-7-20)29-16-14-28(15-17-29)19-23-18-27-25-9-5-4-8-24(23)25/h1-13,18,27H,14-17,19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9082 kcal/mol

Physical Properties
Molecular Weight: 396.514 g/mol	logS: -5.93154	SlogP: 3.6422	Reactive groups: 0

Topological Properties
Globularity: 0.0642137	Sterimol/B1: 3.17398	Sterimol/B2: 4.40407	Sterimol/B3: 4.59875
Sterimol/B4: 7.8052	Sterimol/L: 19.7829

Surface and Volume Properties
Accessible surface: 708.982	Positive charged surface: 446.535	Negative charged surface: 253.307	Volume: 410.75
Hydrophobic surface: 616.631	Hydrophilic surface: 92.351

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:

MMs03095428
PUBCHEM-ZINC04165592