MMsINC Database Search


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MMsINC code: MMs02125614

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

Oc1c2CCC(N(CCc3ccccc3)CCC)Cc2ccc1

InChI:

InChI=1/C21H27NO/c1-2-14-22(15-13-17-7-4-3-5-8-17)19-11-12-20-18(16-19)9-6-10-21(20)23/h3-10,19,23H,2,11-16H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8069 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -3.69984	SlogP: 4.20411	Reactive groups: 0

Topological Properties
Globularity: 0.18014	Sterimol/B1: 2.32473	Sterimol/B2: 4.31088	Sterimol/B3: 4.37007
Sterimol/B4: 9.61082	Sterimol/L: 15.1758

Surface and Volume Properties
Accessible surface: 607.934	Positive charged surface: 395.415	Negative charged surface: 212.519	Volume: 333.375
Hydrophobic surface: 539.635	Hydrophilic surface: 68.299

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02125615
LOPAC-ZINC02169415