MMsINC Database Search


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MMsINC code: MMs03412034

Type: Neutral
Formula: C₂₆H₃₁N₃

SMILES:

N(CC)(CC)c1ccc(cc1C)C(c1ccc(N)cc1)=C1C=CC(=NCC)C=C1

InChI:

InChI=1/C26H31N3/c1-5-28-24-15-10-21(11-16-24)26(20-8-13-23(27)14-9-20)22-12-17-25(19(4)18-22)29(6-2)7-3/h8-18H,5-7,27H2,1-4H3/b26-21-,28-24-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.211 kcal/mol

Physical Properties
Molecular Weight: 385.555 g/mol	logS: -6.34178	SlogP: 5.62951	Reactive groups: 0

Topological Properties
Globularity: 0.118161	Sterimol/B1: 2.5633	Sterimol/B2: 2.86859	Sterimol/B3: 5.15556
Sterimol/B4: 12.6829	Sterimol/L: 16.1191

Surface and Volume Properties
Accessible surface: 710.864	Positive charged surface: 477.674	Negative charged surface: 230.027	Volume: 419
Hydrophobic surface: 553.812	Hydrophilic surface: 157.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.