MMsINC Database Search


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MMsINC code: MMs01278861

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NC(CC)C)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H21NO/c1-3-14(2)19-18(20)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9946 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.87505	SlogP: 3.81077	Reactive groups: 0

Topological Properties
Globularity: 0.0472461	Sterimol/B1: 1.969	Sterimol/B2: 3.03632	Sterimol/B3: 4.05641
Sterimol/B4: 5.58676	Sterimol/L: 17.5178

Surface and Volume Properties
Accessible surface: 549.749	Positive charged surface: 330.914	Negative charged surface: 207.353	Volume: 290
Hydrophobic surface: 476.429	Hydrophilic surface: 73.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.