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MMsINC code: MMs01512245

Type: Ionized
Formula: C₂₆H₂₇N₄O+

SMILES:

O=C(Nc1ccc(cc1)C#N)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H26N4O/c27-19-21-11-13-24(14-12-21)28-25(31)20-29-15-17-30(18-16-29)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,26H,15-18,20H2,(H,28,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.355 kcal/mol

Physical Properties
Molecular Weight: 411.529 g/mol	logS: -5.39393	SlogP: 2.58238	Reactive groups: 0

Topological Properties
Globularity: 0.0702985	Sterimol/B1: 2.52883	Sterimol/B2: 3.53127	Sterimol/B3: 4.27491
Sterimol/B4: 9.18328	Sterimol/L: 21.3641

Surface and Volume Properties
Accessible surface: 740.031	Positive charged surface: 457.339	Negative charged surface: 282.691	Volume: 427.25
Hydrophobic surface: 606.801	Hydrophilic surface: 133.23

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01512244
ENAMINE-ZINC03567473