MMsINC Database Search


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MMsINC code: MMs03047217

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)CC(C)C)cc1

InChI:

InChI=1/C24H29N3O/c1-18(2)16-23-22-10-6-7-15-25-24(22)27(26-23)20-11-13-21(14-12-20)28-17-19-8-4-3-5-9-19/h3-5,8-9,11-14,18,25H,6-7,10,15-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.669 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -5.5978	SlogP: 5.66434	Reactive groups: 0

Topological Properties
Globularity: 0.0426281	Sterimol/B1: 2.30059	Sterimol/B2: 2.44571	Sterimol/B3: 4.54446
Sterimol/B4: 9.2266	Sterimol/L: 20.4076

Surface and Volume Properties
Accessible surface: 699.963	Positive charged surface: 467.049	Negative charged surface: 232.914	Volume: 391.375
Hydrophobic surface: 624.802	Hydrophilic surface: 75.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.