MMsINC Database Search


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MMsINC code: MMs01825917

Type: Neutral
Formula: C₂₄H₂₉N₃O₃

SMILES:

O(C)c1ccc(N2CCN(CC2)CC(=O)c2c3cc(OC)ccc3n(C)c2C)cc1

InChI:

InChI=1/C24H29N3O3/c1-17-24(21-15-20(30-4)9-10-22(21)25(17)2)23(28)16-26-11-13-27(14-12-26)18-5-7-19(29-3)8-6-18/h5-10,15H,11-14,16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.324 kcal/mol

Physical Properties
Molecular Weight: 407.514 g/mol	logS: -4.05633	SlogP: 3.86802	Reactive groups: 0

Topological Properties
Globularity: 0.0269891	Sterimol/B1: 2.05867	Sterimol/B2: 2.72127	Sterimol/B3: 4.44263
Sterimol/B4: 10.5765	Sterimol/L: 20.7065

Surface and Volume Properties
Accessible surface: 707.847	Positive charged surface: 526.188	Negative charged surface: 176.482	Volume: 407.25
Hydrophobic surface: 646.852	Hydrophilic surface: 60.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.