MMsINC Database Search


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MMsINC code: MMs02522283

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O=C(N1CCC(CC1)C(=O)NCc1ccncc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H29N3O2/c1-23(2,3)20-6-4-19(5-7-20)22(28)26-14-10-18(11-15-26)21(27)25-16-17-8-12-24-13-9-17/h4-9,12-13,18H,10-11,14-16H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7618 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -4.43579	SlogP: 3.8141	Reactive groups: 0

Topological Properties
Globularity: 0.0585257	Sterimol/B1: 2.41039	Sterimol/B2: 3.71018	Sterimol/B3: 4.82683
Sterimol/B4: 8.4078	Sterimol/L: 18.664

Surface and Volume Properties
Accessible surface: 683.224	Positive charged surface: 483.739	Negative charged surface: 199.485	Volume: 386.375
Hydrophobic surface: 540.354	Hydrophilic surface: 142.87

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.