MMsINC Database Search


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MMsINC code: MMs01153389

Type: Neutral
Formula: C₂₅H₃₁N₃O₃

SMILES:

o1cccc1CN(Cc1n(ccc1)C)C(=O)CN(C(=O)c1ccc(cc1)C)C(CC)C

InChI:

InChI=1/C25H31N3O3/c1-5-20(3)28(25(30)21-12-10-19(2)11-13-21)18-24(29)27(17-23-9-7-15-31-23)16-22-8-6-14-26(22)4/h6-15,20H,5,16-18H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.731 kcal/mol

Physical Properties
Molecular Weight: 421.541 g/mol	logS: -4.59923	SlogP: 5.28822	Reactive groups: 0

Topological Properties
Globularity: 0.084692	Sterimol/B1: 2.18783	Sterimol/B2: 3.91414	Sterimol/B3: 4.0675
Sterimol/B4: 11.4119	Sterimol/L: 15.9771

Surface and Volume Properties
Accessible surface: 688.788	Positive charged surface: 422.007	Negative charged surface: 266.781	Volume: 430.125
Hydrophobic surface: 576.138	Hydrophilic surface: 112.65

Pharmacophoric Properties
Hydrogen bond donors: 0	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.