MMsINC Database Search


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MMsINC code: MMs00852466

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NCCn1c2c(cccc2)cc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H24N2O/c1-21(2,3)18-10-8-17(9-11-18)20(24)22-13-15-23-14-12-16-6-4-5-7-19(16)23/h4-12,14H,13,15H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9441 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -5.52884	SlogP: 4.6352	Reactive groups: 0

Topological Properties
Globularity: 0.0486876	Sterimol/B1: 3.68314	Sterimol/B2: 3.70177	Sterimol/B3: 4.36258
Sterimol/B4: 5.74743	Sterimol/L: 19.1345

Surface and Volume Properties
Accessible surface: 621.788	Positive charged surface: 370.789	Negative charged surface: 243.761	Volume: 338.875
Hydrophobic surface: 509.558	Hydrophilic surface: 112.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.