MMsINC Database Search


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MMsINC code: MMs02269936

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(=O)CCN1CCCCC1

InChI:

InChI=1/C21H25NO2/c23-21(13-16-22-14-5-2-6-15-22)19-9-11-20(12-10-19)24-17-18-7-3-1-4-8-18/h1,3-4,7-12H,2,5-6,13-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1062 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -4.04203	SlogP: 4.5907	Reactive groups: 0

Topological Properties
Globularity: 0.0305296	Sterimol/B1: 3.52939	Sterimol/B2: 3.55028	Sterimol/B3: 3.60487
Sterimol/B4: 5.82369	Sterimol/L: 20.8828

Surface and Volume Properties
Accessible surface: 637.084	Positive charged surface: 425.191	Negative charged surface: 211.893	Volume: 339.125
Hydrophobic surface: 594.944	Hydrophilic surface: 42.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02269937
NCID-ZINC01622120