MMsINC Database Search


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MMsINC code: MMs01031971

Type: Neutral
Formula: C₂₆H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)CCCn1nc(c2c1cccc2)-c1ccccc1

InChI:

InChI=1/C26H27N5O/c32-25(30-19-17-29(18-20-30)24-13-6-7-15-27-24)14-8-16-31-23-12-5-4-11-22(23)26(28-31)21-9-2-1-3-10-21/h1-7,9-13,15H,8,14,16-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.207 kcal/mol

Physical Properties
Molecular Weight: 425.536 g/mol	logS: -5.03077	SlogP: 4.4937	Reactive groups: 0

Topological Properties
Globularity: 0.0428203	Sterimol/B1: 2.84483	Sterimol/B2: 3.52769	Sterimol/B3: 3.99045
Sterimol/B4: 8.28017	Sterimol/L: 22.9142

Surface and Volume Properties
Accessible surface: 758.714	Positive charged surface: 502.552	Negative charged surface: 250.376	Volume: 423.25
Hydrophobic surface: 688.566	Hydrophilic surface: 70.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.