MMsINC Database Search


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MMsINC code: MMs00969808

Type: Neutral
Formula: C₂₀H₃₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCCCC)CN1CCCCC1CC)C

InChI:

InChI=1/C20H33N5O2/c1-5-7-9-13-25-16(14-24-12-10-8-11-15(24)6-2)21-18-17(25)19(26)23(4)20(27)22(18)3/h15H,5-14H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6877 kcal/mol

Physical Properties
Molecular Weight: 375.517 g/mol	logS: -3.23415	SlogP: 4.0124	Reactive groups: 0

Topological Properties
Globularity: 0.187164	Sterimol/B1: 2.12296	Sterimol/B2: 3.27319	Sterimol/B3: 5.47293
Sterimol/B4: 12.6014	Sterimol/L: 14.6155

Surface and Volume Properties
Accessible surface: 667.599	Positive charged surface: 532.101	Negative charged surface: 135.498	Volume: 381.375
Hydrophobic surface: 539.716	Hydrophilic surface: 127.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00969809
CHEMDIV-ZINC04930352