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MMsINC code: MMs01550657

Type: Ionized
Formula: C₂₆H₂₅N₄O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C26H24N4O/c31-26(30-16-14-29(15-17-30)19-20-6-2-1-3-7-20)23-18-25(21-10-12-27-13-11-21)28-24-9-5-4-8-22(23)24/h1-13,18H,14-17,19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.975 kcal/mol

Physical Properties
Molecular Weight: 409.513 g/mol	logS: -4.94084	SlogP: 3.1041	Reactive groups: 0

Topological Properties
Globularity: 0.167703	Sterimol/B1: 3.21312	Sterimol/B2: 4.41016	Sterimol/B3: 6.93851
Sterimol/B4: 8.88513	Sterimol/L: 16.7591

Surface and Volume Properties
Accessible surface: 702.76	Positive charged surface: 461.939	Negative charged surface: 233.365	Volume: 414.25
Hydrophobic surface: 621.562	Hydrophilic surface: 81.198

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01550656
ENAMINE-ZINC04608305