MMsINC Database Search


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MMsINC code: MMs02802119

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(C)c1cc2c3N(C(=O)/C(=N/c4ccc(cc4)CC)/c3c1)C(CC2C)(C)C

InChI:

InChI=1/C23H26N2O2/c1-6-15-7-9-16(10-8-15)24-20-19-12-17(27-5)11-18-14(2)13-23(3,4)25(21(18)19)22(20)26/h7-12,14H,6,13H2,1-5H3/b24-20+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.403 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -6.44816	SlogP: 5.01077	Reactive groups: 0

Topological Properties
Globularity: 0.0627442	Sterimol/B1: 2.70573	Sterimol/B2: 4.19499	Sterimol/B3: 4.56757
Sterimol/B4: 5.9326	Sterimol/L: 16.4277

Surface and Volume Properties
Accessible surface: 598.635	Positive charged surface: 408.56	Negative charged surface: 190.074	Volume: 366.625
Hydrophobic surface: 461.994	Hydrophilic surface: 136.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.