MMsINC Database Search


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MMsINC code: MMs01703613

Type: Neutral
Formula: C₁₉H₂₃N₅O₂

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)Cc1nnnn1CCCC

InChI:

InChI=1/C19H23N5O2/c1-2-3-10-24-18(21-22-23-24)12-26-19(25)13-8-9-17-15(11-13)14-6-4-5-7-16(14)20-17/h8-9,11,20H,2-7,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.046 kcal/mol

Physical Properties
Molecular Weight: 353.426 g/mol	logS: -3.63383	SlogP: 3.72304	Reactive groups: 0

Topological Properties
Globularity: 0.0543779	Sterimol/B1: 2.34752	Sterimol/B2: 3.04845	Sterimol/B3: 4.67096
Sterimol/B4: 8.14764	Sterimol/L: 18.8749

Surface and Volume Properties
Accessible surface: 643.996	Positive charged surface: 417.229	Negative charged surface: 187.81	Volume: 343.625
Hydrophobic surface: 503.543	Hydrophilic surface: 140.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.