MMsINC Database Search


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MMsINC code: MMs01169779

Type: Neutral
Formula: C₂₅H₃₅N₃O₃

SMILES:

O(CCN(Cc1n(ccc1)Cc1ccccc1)C(=O)CN(C(=O)C1CC1)CC(C)C)C

InChI:

InChI=1/C25H35N3O3/c1-20(2)16-28(25(30)22-11-12-22)19-24(29)27(14-15-31-3)18-23-10-7-13-26(23)17-21-8-5-4-6-9-21/h4-10,13,20,22H,11-12,14-19H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8491 kcal/mol

Physical Properties
Molecular Weight: 425.573 g/mol	logS: -2.9319	SlogP: 3.9388	Reactive groups: 0

Topological Properties
Globularity: 0.172476	Sterimol/B1: 3.3307	Sterimol/B2: 5.70823	Sterimol/B3: 6.9501
Sterimol/B4: 7.39221	Sterimol/L: 17.1313

Surface and Volume Properties
Accessible surface: 751.515	Positive charged surface: 508.617	Negative charged surface: 242.898	Volume: 448.5
Hydrophobic surface: 614.227	Hydrophilic surface: 137.288

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.