MMsINC Database Search


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MMsINC code: MMs01801771

Type: Neutral
Formula: C₂₇H₃₀N₂O

SMILES:

O(C)c1ccc(cc1)Cn1c2c(nc1C(C)c1ccc(cc1)CC(C)C)cccc2

InChI:

InChI=1/C27H30N2O/c1-19(2)17-21-9-13-23(14-10-21)20(3)27-28-25-7-5-6-8-26(25)29(27)18-22-11-15-24(30-4)16-12-22/h5-16,19-20H,17-18H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.477 kcal/mol

Physical Properties
Molecular Weight: 398.55 g/mol	logS: -7.37297	SlogP: 6.70987	Reactive groups: 0

Topological Properties
Globularity: 0.0904903	Sterimol/B1: 3.58976	Sterimol/B2: 4.59759	Sterimol/B3: 5.02509
Sterimol/B4: 7.58592	Sterimol/L: 19.2282

Surface and Volume Properties
Accessible surface: 702.181	Positive charged surface: 466.185	Negative charged surface: 235.996	Volume: 423.25
Hydrophobic surface: 615.633	Hydrophilic surface: 86.548

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.