MMsINC Database Search


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MMsINC code: MMs00416106

Type: Neutral
Formula: C₂₄H₂₇N₃O

SMILES:

OC(C1CCN(CC1)c1nc(cc(n1)C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H27N3O/c1-18-17-19(2)26-23(25-18)27-15-13-22(14-16-27)24(28,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,22,28H,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.285 kcal/mol

Physical Properties
Molecular Weight: 373.5 g/mol	logS: -5.40564	SlogP: 4.55744	Reactive groups: 0

Topological Properties
Globularity: 0.0966944	Sterimol/B1: 3.42318	Sterimol/B2: 3.63028	Sterimol/B3: 4.77274
Sterimol/B4: 8.19621	Sterimol/L: 15.0448

Surface and Volume Properties
Accessible surface: 664.491	Positive charged surface: 437.248	Negative charged surface: 227.242	Volume: 383.5
Hydrophobic surface: 619.151	Hydrophilic surface: 45.34

Pharmacophoric Properties
Hydrogen bond donors: 1	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.