MMsINC Database Search


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MMsINC code: MMs01682868

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(NCC(=O)NC1CCC(CC1)C)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H26N2O2/c1-15-9-11-18(12-10-15)23-21(25)14-22-20(24)13-17-7-4-6-16-5-2-3-8-19(16)17/h2-8,15,18H,9-14H2,1H3,(H,22,24)(H,23,25)/t15-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.08 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -5.62929	SlogP: 3.19337	Reactive groups: 0

Topological Properties
Globularity: 0.0608682	Sterimol/B1: 2.1133	Sterimol/B2: 3.82806	Sterimol/B3: 5.65695
Sterimol/B4: 6.19216	Sterimol/L: 18.0547

Surface and Volume Properties
Accessible surface: 634.278	Positive charged surface: 421.002	Negative charged surface: 204.347	Volume: 346.75
Hydrophobic surface: 534.086	Hydrophilic surface: 100.192

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.