MMsINC Database Search


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MMsINC code: MMs01207067

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O=C(NCCC)c1n(c2c(CCCC2)c1C)Cc1ccccc1C

InChI:

InChI=1/C21H28N2O/c1-4-13-22-21(24)20-16(3)18-11-7-8-12-19(18)23(20)14-17-10-6-5-9-15(17)2/h5-6,9-10H,4,7-8,11-14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9274 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -4.04124	SlogP: 4.43818	Reactive groups: 0

Topological Properties
Globularity: 0.143662	Sterimol/B1: 2.92833	Sterimol/B2: 5.05489	Sterimol/B3: 5.14817
Sterimol/B4: 7.18137	Sterimol/L: 15.024

Surface and Volume Properties
Accessible surface: 591.203	Positive charged surface: 414.786	Negative charged surface: 176.416	Volume: 346.75
Hydrophobic surface: 525.592	Hydrophilic surface: 65.611

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.