MMsINC Database Search


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MMsINC code: MMs00691440

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(N1C(CCCC1C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H23NO/c1-15-7-6-8-16(2)21(15)20(22)19-13-11-18(12-14-19)17-9-4-3-5-10-17/h3-5,9-16H,6-8H2,1-2H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.303 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -5.25997	SlogP: 4.7567	Reactive groups: 0

Topological Properties
Globularity: 0.0528083	Sterimol/B1: 2.35977	Sterimol/B2: 2.60387	Sterimol/B3: 4.4518
Sterimol/B4: 6.58294	Sterimol/L: 16.5092

Surface and Volume Properties
Accessible surface: 538.468	Positive charged surface: 319.487	Negative charged surface: 208.151	Volume: 308.5
Hydrophobic surface: 486.335	Hydrophilic surface: 52.133

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.