MMsINC Database Search


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MMsINC code: MMs01000037

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1ncc(c2c1cccc2)C(=O)N1CCCC1

InChI:

InChI=1/C25H28N4O2/c1-31-23-11-5-4-10-22(23)27-14-16-28(17-15-27)24-20-9-3-2-8-19(20)21(18-26-24)25(30)29-12-6-7-13-29/h2-5,8-11,18H,6-7,12-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=232.837 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -4.75678	SlogP: 3.806	Reactive groups: 0

Topological Properties
Globularity: 0.037758	Sterimol/B1: 2.37777	Sterimol/B2: 3.29573	Sterimol/B3: 4.01986
Sterimol/B4: 10.2948	Sterimol/L: 19.5618

Surface and Volume Properties
Accessible surface: 703.071	Positive charged surface: 525.759	Negative charged surface: 169.8	Volume: 412
Hydrophobic surface: 645.773	Hydrophilic surface: 57.298

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.