MMsINC Database Search


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MMsINC code: MMs01797590

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O=C(NC(CC)C)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C

InChI:

InChI=1/C23H23N3O/c1-4-15(3)24-23(27)20-13-18-17-7-5-6-8-19(17)25-22(18)21(26-20)16-11-9-14(2)10-12-16/h5-13,15,25H,4H2,1-3H3,(H,24,27)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9104 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -6.28766	SlogP: 5.21982	Reactive groups: 0

Topological Properties
Globularity: 0.0617153	Sterimol/B1: 2.03505	Sterimol/B2: 5.56233	Sterimol/B3: 6.9733
Sterimol/B4: 7.86685	Sterimol/L: 16.0163

Surface and Volume Properties
Accessible surface: 651.843	Positive charged surface: 377.588	Negative charged surface: 258.472	Volume: 363.25
Hydrophobic surface: 552.023	Hydrophilic surface: 99.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.