MMsINC Database Search


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MMsINC code: MMs01750534

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)CCCN3c1cc(C)c(cc1)C)C

InChI:

InChI=1/C18H21N5O2/c1-11-6-7-13(10-12(11)2)22-8-5-9-23-14-15(19-17(22)23)20(3)18(25)21(4)16(14)24/h6-7,10H,5,8-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8491 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -4.33979	SlogP: 2.94994	Reactive groups: 0

Topological Properties
Globularity: 0.0245078	Sterimol/B1: 2.82429	Sterimol/B2: 3.13787	Sterimol/B3: 4.31691
Sterimol/B4: 7.18258	Sterimol/L: 16.0603

Surface and Volume Properties
Accessible surface: 566.543	Positive charged surface: 411.047	Negative charged surface: 155.496	Volume: 320.5
Hydrophobic surface: 467.108	Hydrophilic surface: 99.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.