MMsINC Database Search


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MMsINC code: MMs00148606

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O(CC)c1ccccc1CNc1ccc(N2CCN(CC2)C(=O)C)cc1

InChI:

InChI=1/C21H27N3O2/c1-3-26-21-7-5-4-6-18(21)16-22-19-8-10-20(11-9-19)24-14-12-23(13-15-24)17(2)25/h4-11,22H,3,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.417 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -3.47702	SlogP: 3.6323	Reactive groups: 0

Topological Properties
Globularity: 0.0502262	Sterimol/B1: 2.23947	Sterimol/B2: 3.8021	Sterimol/B3: 3.86929
Sterimol/B4: 8.82296	Sterimol/L: 19.9336

Surface and Volume Properties
Accessible surface: 667.108	Positive charged surface: 459.218	Negative charged surface: 207.89	Volume: 362.25
Hydrophobic surface: 573.635	Hydrophilic surface: 93.473

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.