MMsINC Database Search


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MMsINC code: MMs02297740

Type: Neutral
Formula: C₂₃H₃₀N₂O

SMILES:

Oc1c(cc(cc1C(C)(C)C)-c1[nH]c2cc(C)c(cc2n1)C)C(C)(C)C

InChI:

InChI=1/C23H30N2O/c1-13-9-18-19(10-14(13)2)25-21(24-18)15-11-16(22(3,4)5)20(26)17(12-15)23(6,7)8/h9-12,26H,1-8H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.13 kcal/mol

Physical Properties
Molecular Weight: 350.506 g/mol	logS: -8.48839	SlogP: 6.14734	Reactive groups: 0

Topological Properties
Globularity: 0.0444496	Sterimol/B1: 3.57506	Sterimol/B2: 3.67681	Sterimol/B3: 4.71674
Sterimol/B4: 7.48428	Sterimol/L: 15.4461

Surface and Volume Properties
Accessible surface: 638.198	Positive charged surface: 412.126	Negative charged surface: 226.072	Volume: 374.75
Hydrophobic surface: 494.58	Hydrophilic surface: 143.618

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.