MMsINC Database Search


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MMsINC code: MMs00777036

Type: Neutral
Formula: C₂₄H₂₈N₂O

SMILES:

O=C(N1CCN(CC1)CC1CCC=CC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H28N2O/c27-24(23-13-11-22(12-14-23)21-9-5-2-6-10-21)26-17-15-25(16-18-26)19-20-7-3-1-4-8-20/h1-3,5-6,9-14,20H,4,7-8,15-19H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.904 kcal/mol

Physical Properties
Molecular Weight: 360.501 g/mol	logS: -4.90818	SlogP: 4.4677	Reactive groups: 0

Topological Properties
Globularity: 0.0412894	Sterimol/B1: 3.20845	Sterimol/B2: 3.24191	Sterimol/B3: 4.11411
Sterimol/B4: 6.55441	Sterimol/L: 20.8087

Surface and Volume Properties
Accessible surface: 659.573	Positive charged surface: 429.14	Negative charged surface: 219.258	Volume: 376.125
Hydrophobic surface: 594.109	Hydrophilic surface: 65.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00777037
CHEMBRIDGE-ZINC04688679