MMsINC Database Search


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MMsINC code: MMs02815987

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(C(=O)C=1C=Cn2cc(nc2C=1)-c1ccccc1)CCN(CC)c1ccccc1

InChI:

InChI=1/C24H23N3O2/c1-2-26(21-11-7-4-8-12-21)15-16-29-24(28)20-13-14-27-18-22(25-23(27)17-20)19-9-5-3-6-10-19/h3-14,17-18H,2,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.342 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -5.47762	SlogP: 4.4875	Reactive groups: 0

Topological Properties
Globularity: 0.0339985	Sterimol/B1: 2.66479	Sterimol/B2: 4.43577	Sterimol/B3: 4.5339
Sterimol/B4: 6.18929	Sterimol/L: 20.6216

Surface and Volume Properties
Accessible surface: 671.9	Positive charged surface: 402.114	Negative charged surface: 269.786	Volume: 384.875
Hydrophobic surface: 569.45	Hydrophilic surface: 102.45

Pharmacophoric Properties
Hydrogen bond donors: 0	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.