MMsINC Database Search


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MMsINC code: MMs03652273

Type: Neutral
Formula: C₂₅H₃₀N₂O

SMILES:

O=C(N)c1cc(n(Cc2cc(ccc2)C)c1C)-c1ccc(cc1)CCCCC

InChI:

InChI=1/C25H30N2O/c1-4-5-6-9-20-11-13-22(14-12-20)24-16-23(25(26)28)19(3)27(24)17-21-10-7-8-18(2)15-21/h7-8,10-16H,4-6,9,17H2,1-3H3,(H2,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7539 kcal/mol

Physical Properties
Molecular Weight: 374.528 g/mol	logS: -7.45942	SlogP: 5.91821	Reactive groups: 0

Topological Properties
Globularity: 0.0744754	Sterimol/B1: 3.43058	Sterimol/B2: 4.11588	Sterimol/B3: 5.26448
Sterimol/B4: 6.12809	Sterimol/L: 18.3584

Surface and Volume Properties
Accessible surface: 666.001	Positive charged surface: 427.49	Negative charged surface: 238.511	Volume: 403.375
Hydrophobic surface: 526.445	Hydrophilic surface: 139.556

Pharmacophoric Properties
Hydrogen bond donors: 1	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.