MMsINC Database Search


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MMsINC code: MMs01238888

Type: Neutral
Formula: C₂₇H₃₀N₂O

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H30N2O/c1-21-10-9-15-26(22(21)2)28-16-18-29(19-17-28)27(30)20-25(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-15,25H,16-20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.407 kcal/mol

Physical Properties
Molecular Weight: 398.55 g/mol	logS: -5.51585	SlogP: 5.17424	Reactive groups: 0

Topological Properties
Globularity: 0.0863073	Sterimol/B1: 3.34201	Sterimol/B2: 4.8974	Sterimol/B3: 5.62333
Sterimol/B4: 5.99319	Sterimol/L: 17.9557

Surface and Volume Properties
Accessible surface: 706.482	Positive charged surface: 459.386	Negative charged surface: 247.095	Volume: 418.375
Hydrophobic surface: 679.403	Hydrophilic surface: 27.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.