MMsINC Database Search


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MMsINC code: MMs02287559

Type: Neutral
Formula: C₁₆H₂₅N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCN(C)C1CCCCC1)C

InChI:

InChI=1/C16H25N5O2/c1-18(12-7-5-4-6-8-12)9-10-21-11-17-14-13(21)15(22)20(3)16(23)19(14)2/h11-12H,4-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.17997 kcal/mol

Physical Properties
Molecular Weight: 319.409 g/mol	logS: -2.05736	SlogP: 2.0558	Reactive groups: 0

Topological Properties
Globularity: 0.101524	Sterimol/B1: 2.69292	Sterimol/B2: 4.16051	Sterimol/B3: 5.46339
Sterimol/B4: 5.93475	Sterimol/L: 16.2515

Surface and Volume Properties
Accessible surface: 562.126	Positive charged surface: 476.11	Negative charged surface: 86.0161	Volume: 312.75
Hydrophobic surface: 476.204	Hydrophilic surface: 85.922

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02287560
NCID-ZINC01646940