MMsINC Database Search


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MMsINC code: MMs01424394

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NCc1ccc(cc1)C)Cc1cc(C)c(cc1)C

InChI:

InChI=1/C18H21NO/c1-13-4-7-16(8-5-13)12-19-18(20)11-17-9-6-14(2)15(3)10-17/h4-10H,11-12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9681 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.78214	SlogP: 3.73713	Reactive groups: 0

Topological Properties
Globularity: 0.0296253	Sterimol/B1: 2.76323	Sterimol/B2: 3.7036	Sterimol/B3: 4.08984
Sterimol/B4: 4.3002	Sterimol/L: 18.3906

Surface and Volume Properties
Accessible surface: 569.184	Positive charged surface: 358.045	Negative charged surface: 211.139	Volume: 289.5
Hydrophobic surface: 521.675	Hydrophilic surface: 47.509

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.