MMsINC Database Search


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MMsINC code: MMs02904418

Type: Neutral
Formula: C₂₀H₁₇NO

SMILES:

O=C(N)CCCc1c2c3c4c(cc2)cccc4ccc3cc1

InChI:

InChI=1/C20H17NO/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.85 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -7.18075	SlogP: 4.39197	Reactive groups: 0

Topological Properties
Globularity: 0.0479406	Sterimol/B1: 3.04584	Sterimol/B2: 3.51472	Sterimol/B3: 3.60226
Sterimol/B4: 7.51705	Sterimol/L: 15.739

Surface and Volume Properties
Accessible surface: 530.843	Positive charged surface: 293.298	Negative charged surface: 205.145	Volume: 288.375
Hydrophobic surface: 419.57	Hydrophilic surface: 111.273

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.