MMsINC Database Search


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MMsINC code: MMs00560207

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1c2n(cc1CN1CCN(CC1)c1ncccc1)C=CC=C2C

InChI:

InChI=1/C18H21N5/c1-15-5-4-8-23-14-16(20-18(15)23)13-21-9-11-22(12-10-21)17-6-2-3-7-19-17/h2-8,14H,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.978 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -1.58075	SlogP: 2.7543	Reactive groups: 0

Topological Properties
Globularity: 0.119141	Sterimol/B1: 2.07972	Sterimol/B2: 3.84009	Sterimol/B3: 5.19197
Sterimol/B4: 6.40739	Sterimol/L: 16.6936

Surface and Volume Properties
Accessible surface: 580.477	Positive charged surface: 415.617	Negative charged surface: 164.861	Volume: 309.375
Hydrophobic surface: 529.333	Hydrophilic surface: 51.144

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

MMs00560210
CHEMBLOCK-ZINC04593853