MMsINC Database Search


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MMsINC code: MMs00687143

Type: Neutral
Formula: C₂₇H₃₀N₂O

SMILES:

O=C(N1CCN(CC1)C1CCC(CC1)c1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C27H30N2O/c30-27(26-12-6-10-23-9-4-5-11-25(23)26)29-19-17-28(18-20-29)24-15-13-22(14-16-24)21-7-2-1-3-8-21/h1-12,22,24H,13-20H2/t22-,24-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.949 kcal/mol

Physical Properties
Molecular Weight: 398.55 g/mol	logS: -6.32293	SlogP: 5.324	Reactive groups: 0

Topological Properties
Globularity: 0.0995865	Sterimol/B1: 3.59487	Sterimol/B2: 4.61511	Sterimol/B3: 5.03474
Sterimol/B4: 7.04338	Sterimol/L: 18.7337

Surface and Volume Properties
Accessible surface: 689.529	Positive charged surface: 449.614	Negative charged surface: 229.3	Volume: 410.25
Hydrophobic surface: 661.997	Hydrophilic surface: 27.532

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules

MMs00687144
CHEMBRIDGE-ZINC01203305