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MMsINC code: MMs02615810

Type: Ionized
Formula: C₂₆H₂₅N₄O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)c1nc2c(cc1)cncc2-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.64 kcal/mol

Physical Properties
Molecular Weight: 409.513 g/mol	logS: -5.12496	SlogP: 3.1041	Reactive groups: 0

Topological Properties
Globularity: 0.123767	Sterimol/B1: 3.35615	Sterimol/B2: 3.61069	Sterimol/B3: 5.42679
Sterimol/B4: 7.94859	Sterimol/L: 15.8537

Surface and Volume Properties
Accessible surface: 659.863	Positive charged surface: 458.029	Negative charged surface: 193.614	Volume: 413.125
Hydrophobic surface: 578.174	Hydrophilic surface: 81.689

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:

MMs02615809
PEAKDALE-ZINC04229051