MMsINC Database Search


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MMsINC code: MMs01196426

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

O=C(N(CC1CCCCC1)Cc1ccccc1)C1N(CCC1)C(=O)C

InChI:

InChI=1/C21H30N2O2/c1-17(24)23-14-8-13-20(23)21(25)22(15-18-9-4-2-5-10-18)16-19-11-6-3-7-12-19/h2,4-5,9-10,19-20H,3,6-8,11-16H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3776 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -4.22571	SlogP: 3.8728	Reactive groups: 0

Topological Properties
Globularity: 0.261736	Sterimol/B1: 2.45547	Sterimol/B2: 2.56339	Sterimol/B3: 6.2693
Sterimol/B4: 10.8594	Sterimol/L: 13.0445

Surface and Volume Properties
Accessible surface: 607.679	Positive charged surface: 431.609	Negative charged surface: 176.069	Volume: 361.25
Hydrophobic surface: 567.215	Hydrophilic surface: 40.464

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: no related molecules available.