MMsINC Database Search


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MMsINC code: MMs00541232

Type: Neutral
Formula: C₁₉H₂₇FN₄O₃

SMILES:

Fc1cc([N+](=O)[O-])c(N2CCN(CC2)C(=O)CC)cc1N1CCC(CC1)C

InChI:

InChI=1/C19H27FN4O3/c1-3-19(25)23-10-8-22(9-11-23)17-13-16(15(20)12-18(17)24(26)27)21-6-4-14(2)5-7-21/h12-14H,3-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.428 kcal/mol

Physical Properties
Molecular Weight: 378.448 g/mol	logS: -4.01883	SlogP: 3.0288	Reactive groups: 0

Topological Properties
Globularity: 0.0944841	Sterimol/B1: 2.12259	Sterimol/B2: 3.44773	Sterimol/B3: 4.18961
Sterimol/B4: 10.6582	Sterimol/L: 15.9973

Surface and Volume Properties
Accessible surface: 625.682	Positive charged surface: 436.879	Negative charged surface: 188.803	Volume: 353
Hydrophobic surface: 468.467	Hydrophilic surface: 157.215

Pharmacophoric Properties
Hydrogen bond donors: 0	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.